N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide

C25H33FN6O4S2 — CID 67352949

IUPACN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCC(C)(CF)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
InChIInChI=1S/C25H33FN6O4S2/c1-25(2,17-26)30-12-9-18(10-13-30)23(29-37(3,33)34)31-16-21-20-11-14-32(24(20)27-15-22(21)28-31)38(35,36)19-7-5-4-6-8-19/h4-8,11,14-15,18,23,28-29H,9-10,12-13,16-17H2,1-3H3
InChIKeyPPUBGUDNQOXFLN-UHFFFAOYSA-N
MW564.71 g/mol
LogP2.75
Rot. Bonds8

About N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 67352949) has the molecular formula C25H33FN6O4S2 and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
PubChem CID67352949
Molecular FormulaC25H33FN6O4S2
Molecular Weight564.71 g/mol
Exact Mass564.20
IUPAC NameN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCC(C)(CF)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
InChIInChI=1S/C25H33FN6O4S2/c1-25(2,17-26)30-12-9-18(10-13-30)23(29-37(3,33)34)31-16-21-20-11-14-32(24(20)27-15-22(21)28-31)38(35,36)19-7-5-4-6-8-19/h4-8,11,14-15,18,23,28-29H,9-10,12-13,16-17H2,1-3H3
InChIKeyPPUBGUDNQOXFLN-UHFFFAOYSA-N
XLogP2.75
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide (CID 67352949) is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide is CC(C)(CF)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1.
What is the InChIKey of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is PPUBGUDNQOXFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O4S2/c1-25(2,17-26)30-12-9-18(10-13-30)23(29-37(3,33)34)31-16-21-20-11-14-32(24(20)27-15-22(21)28-31)38(35,36)19-7-5-4-6-8-19/h4-8,11,14-15,18,23,28-29H,9-10,12-13,16-17H2,1-3H3.
What are the key properties of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide?
N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 564.71 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67352949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).